#METABOLOMICS WORKBENCH efahy_20130215_9775041_mwtab.txt DATATRACK_ID:36 STUDY_ID:ST000004 ANALYSIS_ID:AN000004 PROJECT_ID:PR000004 VERSION 1 CREATED_ON 2016-09-17 #PROJECT PR:PROJECT_TITLE LIPID MAPS Lipidomics studies PR:PROJECT_TYPE MS quantitative analysis PR:PROJECT_SUMMARY Multi-center quantitative lipidomics studies on samples from human and murine PR:PROJECT_SUMMARY (LIPIDMAPS) PR:INSTITUTE LIPID MAPS PR:DEPARTMENT Multiple PR:LABORATORY Multiple PR:LAST_NAME Fahy PR:FIRST_NAME Eoin PR:ADDRESS UCSD PR:EMAIL efahy@ucsd.edu PR:PHONE - PR:FUNDING_SOURCE NIGMS #STUDY ST:STUDY_TITLE Lipidomics studies on NIDDK / NIST human plasma samples ST:STUDY_TYPE MS analysis on human plasma ST:STUDY_SUMMARY The National Institute of Diabetes and Digestive and Kidney Diseases (NIDDK) in ST:STUDY_SUMMARY with the National Institute of Standards (NIST) recently produced a human ST:STUDY_SUMMARY standard reference material (SRM 1950) for metabolite analysis. The SRM was ST:STUDY_SUMMARY by obtaining plasma samples from 100 individuals between 40 and 50 years of ST:STUDY_SUMMARY whose ethnicity was representative of the US population and that included an ST:STUDY_SUMMARY number of men and women. The intent of the NIDDK/NIST project was to provide a ST:STUDY_SUMMARY material that would be publically available to researchers and that could be ST:STUDY_SUMMARY by the clinical chemistry community to identify plasma metabolites for ST:STUDY_SUMMARY purposes. Signature metabolites could then be further probed for their ST:STUDY_SUMMARY as disease biomarkers. The LIPID MAPS Consortium has undertaken the task to ST:STUDY_SUMMARY this SRM by systematically identifying and quantifying the lipid molecular ST:STUDY_SUMMARY in the six main categories of mammalian lipids. The quantitative levels of over ST:STUDY_SUMMARY different lipids present in this reference human plasma sample are presented ST:INSTITUTE LIPID MAPS ST:DEPARTMENT Multiple ST:LABORATORY Multiple ST:LAST_NAME Fahy ST:FIRST_NAME Eoin ST:ADDRESS UCSD ST:EMAIL efahy@ucsd.edu ST:PHONE - ST:NUM_GROUPS 1 ST:TOTAL_SUBJECTS 100 ST:NUM_MALES 100 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 40-50 SU:SPECIES_GROUP Human #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - NIDDK1 Pooled sample:yes #COLLECTION CO:COLLECTION_SUMMARY - #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE - CH:INSTRUMENT_NAME - CH:COLUMN_NAME - #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME - MS:INSTRUMENT_TYPE - MS:MS_TYPE ESI MS:ION_MODE - #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS pmol/ml MS_METABOLITE_DATA_START Samples NIDDK1 Factors Pooled sample:yes 10-HDoHE 0.0733 10Z-heptadecenoic acid 1033.7500 11_12-DiHETrE 0.5133 11_14_17-eicosatrienoic acid 340.9300 11_14-eicosadienoic acid 351.6067 11beta-PGE2 0.1300 11beta-PGF2 0.2133 11-HDoHE 0.1733 11-HETE 0.7267 11-trans-LTC4 0.0100 12_13-DiHOME 5.0167 12-epi-LTB4 0.2200 12-HETE 4.2167 12S-HEPE 0.5167 12S-HHTrE 2.0267 13_14-dihydro-15-keto-PGD2 0.0533 13_14-dihydro-15-keto-PGE2 0.3967 13_14-dihydro-15-keto-PGF2alpha 0.2333 13_16_19-docosatrienoic acid 3.4567 13_16-docosadienoic acid 11.3500 13-HDoHE 0.1733 13-OxoODE 0.4900 13(S)-HODE 10.5767 13(S)-HOTrE 0.4933 13(S)-HOTrE(gamma) 0.5033 14_15-DiHETrE 1.4500 14_15-EpETrE 1.7467 14-HDoHE 1.6333 15-deoxy-delta-12_14-PGD2 1.9400 15-deoxy-delta-12_14-PGJ2 0.0833 15-HEPE 0.1967 15-HETE 0.8000 15-keto-PGF1alpha 0.0267 15-keto-PGF2alpha 0.2100 15-Oxo-ETE 0.0700 15(S)-HETrE 0.4200 16(17)-EpDPE 0.2400 16-HDoHE 0.2000 16R-HETE 0.2767 17-HDoHE 0.1933 17-HETE 0.1167 18-HEPE 0.1367 18-HETE 0.2767 19_20-DiHDPE 1.2333 20-HDoHE 0.2300 20-HETE 0.8333 2_3-dinor-11b-PGF2alpha 0.0400 4-HDoHE 5.3167 5_6-DiHETrE 0.6100 5_6-EpETrE 0.1100 5_8_11_14_17-eicosapentaenoic acid 435.2767 5_8_11-eicosatrienoic acid 95.5133 5-HEPE 0.6700 5-HETE 11.9233 5-iPF2alpha-VI 0.3800 5S_15S-DiHETE 0.5267 5S_6S-Lipoxin A4 0.0533 5(S)-HETrE 0.2533 6-trans-12-epi-LTB4 0.0967 6-trans-LTB4 0.1100 7_10_13_16_19-docosapentaenoic acid 400.0233 7-HDoHE 0.1300 7Z_10Z_13Z_16Z-docosatetraenoic acid 364.2200 8_9-DiHETrE 0.5100 8-HDoHE 0.2967 8-HETE 0.7467 8-iso-PGF2alpha 0.1500 8(S)-HETrE 0.1233 9-HEPE 0.0633 9-HETE 1.7033 9(S)-HODE 6.8100 9(S)-HOTrE 0.5033 9Z-palmitoleic acid 14651.7333 alpha-linolenic acid 114.6700 Arachidic acid 237.8833 Arachidonic acid 2938.2333 Behenic acid 159.8233 bicyclo-PGE2 0.0400 bishomo-gamma-linolenic acid 542.1267 Cerotic acid 110.9233 cis-erucic acid 27.6000 cis-selacholeic acid 70.2400 DHA 990.1467 gamma-linolenic acid 1032.7633 Lauric acid 719.4933 Lignoceric acid 262.3567 Linoleic acid 15236.6433 LTB4 0.0367 LTC4 0.0467 LTE4 0.0200 Margaric acid 1195.3267 Myristic acid 6062.1333 Oleic acid 80344.3500 Palmitic acid 63776.7433 Pentadecanoic acid 652.6167 PGD1 0.0100 PGD2 0.2000 PGD3 0.1233 PGE2 0.0367 PGF2alpha 0.0533 PGJ2 0.0267 Stearic acid 22088.0433 Stearidonic acid 16.0400 Tetranor-12(R)-HETE 0.3100 Tricosanoic acid 33.3600 TXB2 0.0367 TXB3 0.0167 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 10-HDoHE 11537494 10Z-heptadecenoic acid 5312435 11,12-DiHETrE 5283146 C14775 11,14,17-eicosatrienoic acid 5312529 11,14-eicosadienoic acid 5282805 11beta-PGE2 5283061 11beta-PGF2 5280886 C05959 11-HDoHE 11631564 11-HETE 5312981 11-trans-LTC4 5283134 12,13-DiHOME 10236635 C14829 12-epi-LTB4 5283130 12-HETE 5353272 12S-HEPE 5283191 12S-HHTrE 5283141 C20388 13,14-dihydro-15-keto-PGD2 5283036 13,14-dihydro-15-keto-PGE2 5280711 C04671 13,14-dihydro-15-keto-PGF2alpha 5283039 13,16,19-docosatrienoic acid 5312556 C16534 13,16-docosadienoic acid 5312554 13-HDoHE 11559259 13-OxoODE 6446027 13(S)-HODE 6443013 C14762 13(S)-HOTrE 16061072 C16316 13(S)-HOTrE(gamma) 5282971 14,15-DiHETrE 5283147 C14775 14,15-EpETrE 5283205 C14771 14-HDoHE 11566378 15-deoxy-delta-12,14-PGD2 5283052 15-deoxy-delta-12,14-PGJ2 5283035 C14717 15-HEPE 53480357 15-HETE 5280724 15-keto-PGF1alpha 5283118 15-keto-PGF2alpha 5280887 C05960 15-Oxo-ETE 5280701 C04577 15(S)-HETrE 5283145 16(17)-EpDPE 14392758 16-HDoHE 11595378 16R-HETE 9548884 C14778 17-HDoHE 6439179 17-HETE 6442740 18-HEPE 53481496 18-HETE 6449793 19,20-DiHDPE 16061148 20-HDoHE 16061143 20-HETE 123803 C14748 2,3-dinor-11b-PGF2alpha 5283032 4-HDoHE 14429109 5,6-DiHETrE 5283142 C14772 5,6-EpETrE 5283202 C14768 5,8,11,14,17-eicosapentaenoic acid 446284 C06428 5,8,11-eicosatrienoic acid 5282825 5-HEPE 6439678 5-HETE 5280733 5-iPF2alpha-VI 42607309 5S,15S-DiHETE 5283158 5S,6S-Lipoxin A4 42607306 5(S)-HETrE 1768 6-trans-12-epi-LTB4 5283129 6-trans-LTB4 5283128 7,10,13,16,19-docosapentaenoic acid 5282850 7-HDoHE 16061142 7Z,10Z,13Z,16Z-docosatetraenoic acid 5497181 C16527 8,9-DiHETrE 5283144 C14773 8-HDoHE 11976798 8-HETE 5312975 8-iso-PGF2alpha 5282263 C13809 8(S)-HETrE 53394269 9-HEPE 16061129 9-HETE 5312978 9(S)-HODE 1927 C14767 9(S)-HOTrE 53394275 C16326 9Z-palmitoleic acid 445638 C08362 alpha-linolenic acid 5280934 C06427 Arachidic acid 10467 C06425 Arachidonic acid 444899 C00219 Behenic acid 8215 C08281 bicyclo-PGE2 5283043 bishomo-gamma-linolenic acid 5280581 C03242 Cerotic acid 10469 cis-erucic acid 5281116 C08316 cis-selacholeic acid 5281120 C08323 DHA 445580 C06429 gamma-linolenic acid 5280933 C06426 Lauric acid 3893 C02679 Lignoceric acid 11197 C08320 Linoleic acid 5280450 C01595 LTB4 24978558 C02165 LTC4 5283121 C02166 LTE4 5280879 C05952 Margaric acid 10465 Myristic acid 11005 C06424 Oleic acid 445639 C00712 Palmitic acid 985 C00249 Pentadecanoic acid 13849 C16537 PGD1 5280936 C06438 PGD2 448457 C00696 PGD3 5282260 C13802 PGE2 5283116 C00584 PGF2alpha 5280363 C00639 PGJ2 5311211 C05957 Stearic acid 5281 C01530 Stearidonic acid 5282837 C16300 Tetranor-12(R)-HETE 5282970 Tricosanoic acid 17085 TXB2 5283137 TXB3 5283140 METABOLITES_END #END